1-(2-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 427011
• Molecular Formular: C22H29N5O4
• Molecular Mass: 427.49676
• Monoisotopic Mass: 427.22195443
• SMILES: c1(nnn(c1)CCC1N(C(=O)Cc2cc3c(OCO3)cc2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1C(=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H29N5O4/c1-15(2)23-22(29)18-13-26(25-24-18)10-8-17-5-3-4-9-27(17)21(28)12-16-6-7-19-20(11-16)31-14-30-19/h6-7,11,13,15,17H,3-5,8-10,12,14H2,1-2H3,(H,23,29)
• InChIKey: ZYFWXLWNYNEYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-2-yl}ethyl)-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[1-(1,3-benzodioxol-5-ylacetyl)-2-piperidinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850226
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9269843
• LogD (pH = 7.4): 1.9269712
• Log P: 1.9269848
• Molar Refractivity: 125.5456 cm^3
• Polarizability: 43.796043 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.28
• LOG S: -4.91
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6